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Showing metabocard for Isopropyl 4-hydroxybenzoate (HMDB0253675)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 12:28:38 UTC
Update Date2021-09-26 23:07:04 UTC
HMDB IDHMDB0253675
Secondary Accession NumbersNone
Metabolite Identification
Common NameIsopropyl 4-hydroxybenzoate
DescriptionIsopropyl 4-hydroxybenzoate, also known as i-PR 4-OH-benzoate, belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group. Based on a literature review a significant number of articles have been published on Isopropyl 4-hydroxybenzoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Isopropyl 4-hydroxybenzoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Isopropyl 4-hydroxybenzoate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0253675 (Isopropyl 4-hydroxybenzoate)


  Mrv1652306031606512D          

 13 13  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0253675 (Isopropyl 4-hydroxybenzoate)

HMDB0253675
     RDKit          3D
Isopropyl 4-hydroxybenzoate
 25 25  0  0  0  0  0  0  0  0999 V2000
   -3.2297    0.7325   -1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557    0.2733   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938    1.0364    1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2487    0.3299   -0.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4156   -0.7403    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9024   -1.8795    0.2425 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336   -0.5918    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490    0.6431   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0267    0.7612    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291   -0.3346    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2281   -0.2022    0.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440   -1.5690    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8681   -1.6807    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216    0.3792   -2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2473    0.3194   -1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3243    1.8310   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9372   -0.7941    0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9769    0.5930    2.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1218    2.1214    1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3903    0.8839    1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0384    1.5167   -0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5121    1.7283   -0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6754   -0.2641   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8709   -2.4415    0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898   -2.6515    0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  8 21  1  0
  9 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
M  END
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3D SDF for HMDB0253675 (Isopropyl 4-hydroxybenzoate)


  Mrv1652306031606512D          

 13 13  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253675

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)OC(=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O3/c1-7(2)13-10(12)8-3-5-9(11)6-4-8/h3-7,11H,1-2H3

> <INCHI_KEY>
CMHMMKSPYOOVGI-UHFFFAOYSA-N

> <FORMULA>
C10H12O3

> <MOLECULAR_WEIGHT>
180.203

> <EXACT_MASS>
180.078644246

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.064731866458324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl 4-hydroxybenzoate

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
2.446540437666667

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.497384009841646

> <JCHEM_PKA_STRONGEST_BASIC>
-6.064579214868346

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
49.23160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl 4-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0253675 (Isopropyl 4-hydroxybenzoate)

HMDB0253675
     RDKit          3D
Isopropyl 4-hydroxybenzoate
 25 25  0  0  0  0  0  0  0  0999 V2000
   -3.2297    0.7325   -1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557    0.2733   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938    1.0364    1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2487    0.3299   -0.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4156   -0.7403    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9024   -1.8795    0.2425 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336   -0.5918    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490    0.6431   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0267    0.7612    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291   -0.3346    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2281   -0.2022    0.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440   -1.5690    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8681   -1.6807    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216    0.3792   -2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2473    0.3194   -1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3243    1.8310   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9372   -0.7941    0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9769    0.5930    2.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1218    2.1214    1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3903    0.8839    1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0384    1.5167   -0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5121    1.7283   -0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6754   -0.2641   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8709   -2.4415    0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898   -2.6515    0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  8 21  1  0
  9 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
M  END
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PDB for HMDB0253675 (Isopropyl 4-hydroxybenzoate)

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    5    8                                                       
CONECT    4    6    8                                                       
CONECT    5    3    9                                                       
CONECT    6    4    9                                                       
CONECT    7    1    2   13                                                  
CONECT    8    3    4   10                                                  
CONECT    9    5    6   11                                                  
CONECT   10    8   12   13                                                  
CONECT   11    9                                                            
CONECT   12   10                                                            
CONECT   13    7   10                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0253675 (Isopropyl 4-hydroxybenzoate)

COMPND    HMDB0253675
HETATM    1  C1  UNL     1      -3.230   0.732  -1.357  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.656   0.273  -0.033  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.294   1.036   1.088  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.249   0.330  -0.016  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.416  -0.740   0.120  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.902  -1.879   0.242  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.034  -0.592   0.128  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.649   0.643  -0.003  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.027   0.761   0.007  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.829  -0.335   0.145  1.00  0.00           C  
HETATM   11  O3  UNL     1       5.228  -0.202   0.153  1.00  0.00           O  
HETATM   12  C9  UNL     1       3.244  -1.569   0.276  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.868  -1.681   0.266  1.00  0.00           C  
HETATM   14  H1  UNL     1      -2.622   0.379  -2.215  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.247   0.319  -1.508  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.324   1.831  -1.304  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.937  -0.794   0.085  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.977   0.593   2.069  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.122   2.121   1.044  1.00  0.00           H  
HETATM   20  H7  UNL     1      -4.390   0.884   1.010  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.038   1.517  -0.113  1.00  0.00           H  
HETATM   22  H9  UNL     1       3.512   1.728  -0.096  1.00  0.00           H  
HETATM   23  H10 UNL     1       5.675  -0.264  -0.744  1.00  0.00           H  
HETATM   24  H11 UNL     1       3.871  -2.441   0.386  1.00  0.00           H  
HETATM   25  H12 UNL     1       1.390  -2.651   0.369  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4   17
CONECT    3   18   19   20
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8    8   13
CONECT    8    9   21
CONECT    9   10   10   22
CONECT   10   11   12
CONECT   11   23
CONECT   12   13   13   24
CONECT   13   25
END
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SMILES for HMDB0253675 (Isopropyl 4-hydroxybenzoate)

CC(C)OC(=O)C1=CC=C(O)C=C1
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INCHI for HMDB0253675 (Isopropyl 4-hydroxybenzoate)

InChI=1S/C10H12O3/c1-7(2)13-10(12)8-3-5-9(11)6-4-8/h3-7,11H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Isopropyl 4-hydroxybenzoic acidGenerator
I-PR 4-OH-benzoateMeSH
Isopropyl p-hydroxybenzoateMeSH
p-Hydroxybenzoic acid isopropyl esterMeSH
Isopropyl 4-hydroxybenzoateKEGG
Propan-2-yl 4-hydroxybenzoic acidGenerator
Chemical FormulaC10H12O3
Average Molecular Weight180.203
Monoisotopic Molecular Weight180.078644246
IUPAC Namepropan-2-yl 4-hydroxybenzoate
Traditional Nameisopropyl 4-hydroxybenzoate
CAS Registry NumberNot Available
SMILES
CC(C)OC(=O)C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C10H12O3/c1-7(2)13-10(12)8-3-5-9(11)6-4-8/h3-7,11H,1-2H3
InChI KeyCMHMMKSPYOOVGI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct Parentp-Hydroxybenzoic acid alkyl esters
Alternative Parents
Substituents
  • P-hydroxybenzoic acid alkyl ester
  • Benzoyl
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.04ALOGPS
logP2.45ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)8.5ChemAxon
pKa (Strongest Basic)-6.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity49.23 m³·mol⁻¹ChemAxon
Polarizability19.06 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+142.52730932474
DeepCCS[M-H]-138.91930932474
DeepCCS[M-2H]-176.11130932474
DeepCCS[M+Na]+151.6530932474
AllCCS[M+H]+140.132859911
AllCCS[M+H-H2O]+135.932859911
AllCCS[M+NH4]+144.032859911
AllCCS[M+Na]+145.132859911
AllCCS[M-H]-140.632859911
AllCCS[M+Na-2H]-141.532859911
AllCCS[M+HCOO]-142.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Isopropyl 4-hydroxybenzoateCC(C)OC(=O)C1=CC=C(O)C=C12104.6Standard polar33892256
Isopropyl 4-hydroxybenzoateCC(C)OC(=O)C1=CC=C(O)C=C11510.3Standard non polar33892256
Isopropyl 4-hydroxybenzoateCC(C)OC(=O)C1=CC=C(O)C=C11565.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Isopropyl 4-hydroxybenzoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-4900000000-f071ca0eca3552bdc2452021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isopropyl 4-hydroxybenzoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isopropyl 4-hydroxybenzoate GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isopropyl 4-hydroxybenzoate GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl 4-hydroxybenzoate 10V, Positive-QTOFsplash10-001i-0900000000-6a90fab5e57e476310b82019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl 4-hydroxybenzoate 20V, Positive-QTOFsplash10-00dr-0900000000-33cfa2eba7dfa4fc4e2c2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl 4-hydroxybenzoate 40V, Positive-QTOFsplash10-002f-9200000000-316a991f8629798ec9182019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl 4-hydroxybenzoate 10V, Negative-QTOFsplash10-004i-2900000000-1def5b1a344c5e4af7912019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl 4-hydroxybenzoate 20V, Negative-QTOFsplash10-004l-6900000000-df75739c9fc399da7c762019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl 4-hydroxybenzoate 40V, Negative-QTOFsplash10-0a4l-9200000000-461d7c06779ea453c4892019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl 4-hydroxybenzoate 10V, Positive-QTOFsplash10-000i-2900000000-ed5c59096047233c1c682021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl 4-hydroxybenzoate 20V, Positive-QTOFsplash10-00ds-8900000000-b80940c4310838de6f7f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl 4-hydroxybenzoate 40V, Positive-QTOFsplash10-01b9-9400000000-ff38da1d9d4cdd02d9f32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl 4-hydroxybenzoate 10V, Negative-QTOFsplash10-056r-6900000000-5dc869690f58a29156572021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl 4-hydroxybenzoate 20V, Negative-QTOFsplash10-0006-7900000000-48c689a3cdad9eade0f92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl 4-hydroxybenzoate 40V, Negative-QTOFsplash10-0006-9100000000-c9d004d088309d4339d42021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID18995
KEGG Compound IDC20343
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20161
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1300731
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]